Structure of PDB 2wvj Chain G Binding Site BS01

Receptor Information
>2wvj Chain G (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGQIQVILGPMFSGKSTELMRRVRRFQIAQYKCLVIKYAKDTRYALPACL
LRDVAQEALGVAVIGIDEGQFFPDIVEFCEAMANAGKTVIVAALDGTFQR
KPFGAILNLVPLAESVVKLTAVCMECFREAAYSKRLGTEKEVEVIGGADK
YHSVCRLCYFK
Ligand information
Ligand IDTTP
InChIInChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyNHVNXKFIZYSCEB-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H17 N2 O14 P3
NameTHYMIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL363559
DrugBankDB02452
ZINCZINC000008215959
PDB chain2wvj Chain G Residue 1192 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2wvj Comparative Active-Site Mutation Study of Human and Caenorhabditis Elegans Thymidine Kinase 1.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		M28 F29 G31 K32 S33 D58 R60 E98 F101 L124 T127 F128 F133 V172 E173 V174 I175 G176 Y181
Binding residue
(residue number reindexed from 1)		M11 F12 G14 K15 S16 D41 R43 E68 F71 L94 T97 F98 F103 V142 E143 V144 I145 G146 Y151
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.21: thymidine kinase.
Gene Ontology
Molecular Function
GO:0004797 thymidine kinase activity
GO:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:2wvj, PDBe:2wvj, PDBj:2wvj
PDBsum2wvj
PubMed22385435
UniProtP04183|KITH_HUMAN Thymidine kinase, cytosolic (Gene Name=TK1)

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